3-[[[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]amino]methyl]-1H-indole-7-carboxylic acid

C33H26F6N2O4 — CID 59192647

IUPAC3-[[[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]amino]methyl]-1H-indole-7-carboxylic acid
SMILESO=C(O)c1cccc2c(CNCC(Cc3ccccc3)(c3cccc(OC(F)(F)F)c3)c3cccc(OC(F)(F)F)c3)c[nH]c12
InChIInChI=1S/C33H26F6N2O4/c34-32(35,36)44-25-11-4-9-23(15-25)31(17-21-7-2-1-3-8-21,24-10-5-12-26(16-24)45-33(37,38)39)20-40-18-22-19-41-29-27(22)13-6-14-28(29)30(42)43/h1-16,19,40-41H,17-18,20H2,(H,42,43)
InChIKeySCXWWQDVFUXCBE-UHFFFAOYSA-N
MW628.57 g/mol
LogP7.98
Rot. Bonds11

About 3-[[[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]amino]methyl]-1H-indole-7-carboxylic acid

3-[[[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]amino]methyl]-1H-indole-7-carboxylic acid (PubChem CID 59192647) has the molecular formula C33H26F6N2O4 and a molecular weight of 628.57 g/mol. Its IUPAC name is 3-[[[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]amino]methyl]-1H-indole-7-carboxylic acid.

Molecular Properties

Compound Name3-[[[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]amino]methyl]-1H-indole-7-carboxylic acid
PubChem CID59192647
Molecular FormulaC33H26F6N2O4
Molecular Weight628.57 g/mol
Exact Mass628.18
IUPAC Name3-[[[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]amino]methyl]-1H-indole-7-carboxylic acid
SMILESO=C(O)c1cccc2c(CNCC(Cc3ccccc3)(c3cccc(OC(F)(F)F)c3)c3cccc(OC(F)(F)F)c3)c[nH]c12
InChIInChI=1S/C33H26F6N2O4/c34-32(35,36)44-25-11-4-9-23(15-25)31(17-21-7-2-1-3-8-21,24-10-5-12-26(16-24)45-33(37,38)39)20-40-18-22-19-41-29-27(22)13-6-14-28(29)30(42)43/h1-16,19,40-41H,17-18,20H2,(H,42,43)
InChIKeySCXWWQDVFUXCBE-UHFFFAOYSA-N
XLogP7.98
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.57
LogP ≤ 57.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]amino]methyl]-1H-indole-7-carboxylic acid?
The IUPAC name of 3-[[[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]amino]methyl]-1H-indole-7-carboxylic acid (CID 59192647) is 3-[[[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]amino]methyl]-1H-indole-7-carboxylic acid.
What is the SMILES notation for 3-[[[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]amino]methyl]-1H-indole-7-carboxylic acid?
The canonical SMILES for 3-[[[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]amino]methyl]-1H-indole-7-carboxylic acid is O=C(O)c1cccc2c(CNCC(Cc3ccccc3)(c3cccc(OC(F)(F)F)c3)c3cccc(OC(F)(F)F)c3)c[nH]c12.
What is the InChIKey of 3-[[[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]amino]methyl]-1H-indole-7-carboxylic acid?
The InChIKey is SCXWWQDVFUXCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F6N2O4/c34-32(35,36)44-25-11-4-9-23(15-25)31(17-21-7-2-1-3-8-21,24-10-5-12-26(16-24)45-33(37,38)39)20-40-18-22-19-41-29-27(22)13-6-14-28(29)30(42)43/h1-16,19,40-41H,17-18,20H2,(H,42,43).
What are the key properties of 3-[[[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]amino]methyl]-1H-indole-7-carboxylic acid?
3-[[[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]amino]methyl]-1H-indole-7-carboxylic acid has a molecular weight of 628.57 g/mol, XLogP of 7.98, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]amino]methyl]-1H-indole-7-carboxylic acid is sourced from PubChem (CID 59192647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).